Speaker
Description
Refractory high-entropy alloys such as NbMoTaW are promising materials for hydrogen storage applications because of their strong crystal structure and stability, inspiring trust in their potential for energy solutions. In this study, density functional theory (DFT) calculations were performed using the CASTEP module in Materials Studio to investigate hydrogen behavior within NbMoTaW. Hydrogen atoms were placed in different interstitial sites, and their energies were calculated. The results show that hydrogen does not occupy only one type of site but a range of sites due to the complex alloy structure. This creates multiple trapping sites, which can affect hydrogen movement.
The electronic structure, including density of states (DOS), shows that hydrogen interacts strongly with metal atoms through bonding between hydrogen and metal electrons. These interactions change as more hydrogen is added, influencing stability and transport. It is also observed that increasing hydrogen content weakens the interaction and may lead to structural changes. This study shows that the complex structure and electronic properties of NbMoTaW play an important role in hydrogen absorption and movement. These findings can help in designing better materials for hydrogen storage and energy systems.
| Apply for student award at which level: | Honours |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |